Task 38657619

Name test_650-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND4001_0
Workunit 31601254
Created 24 Oct 2026, 11:52:17 UTC
Sent 24 Oct 2026, 12:20:28 UTC
Report deadline 29 Oct 2026, 12:20:28 UTC
Received 24 Oct 2026, 13:03:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653812
Run time 27 min 30 sec
CPU time 26 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,195.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.54 MB
Peak swap size 8.43 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:35:13 (15252): wrapper (7.9.26016): starting
13:35:13 (15252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:35:38 (15252): Library/usr/bin/tar.exe exited; CPU time 0.203125
13:35:38 (15252): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\24\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:03:08 (15252): C:/Windows/system32/cmd.exe exited; CPU time 1605.343750
14:03:08 (15252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 35797657 bytes.
Dumping objects ->
{3835519} normal block at 0x000001C511A7B530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001C50FCE57F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001C50FCE5630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001C50FCE55C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001C50FCE5550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001C511A64E30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835431} normal block at 0x000001C50FCDAA40, 8 bytes long.
 Data: <  ( &#197;   > 00 00 28 10 C5 01 00 00 
{3833969} normal block at 0x000001C50FCDAD60, 8 bytes long.
 Data: <&#224;&#234;&#219; &#197;   > E0 EA DB 0F C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C50FCE2430, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C50FCD6A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C50FCE6310, 16 bytes long.
 Data: <ho&#206; &#197;           > 68 6F CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C50FCE60E0, 16 bytes long.
 Data: <@o&#206; &#197;           > 40 6F CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C50FCDEDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C50FCE6040, 16 bytes long.
 Data: < o&#206; &#197;           > 18 6F CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C50FCE6AE0, 16 bytes long.
 Data: <&#240;n&#206; &#197;           > F0 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C50FCE5FA0, 16 bytes long.
 Data: <&#200;n&#206; &#197;           > C8 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C50FCE6590, 16 bytes long.
 Data: <&#160;n&#206; &#197;           > A0 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C50FCE5B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C50FCE6860, 16 bytes long.
 Data: <x&#150;&#205; &#197;           > 78 96 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C50FCDF560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C50FCE62C0, 16 bytes long.
 Data: <P&#150;&#205; &#197;           > 50 96 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C50FCE5EB0, 16 bytes long.
 Data: <(&#150;&#205; &#197;           > 28 96 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C50FCE6B30, 16 bytes long.
 Data: < &#150;&#205; &#197;           > 00 96 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C50FCE5E60, 16 bytes long.
 Data: <&#216;&#149;&#205; &#197;           > D8 95 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C50FCE5CD0, 16 bytes long.
 Data: <&#176;&#149;&#205; &#197;           > B0 95 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C50FCE5C80, 16 bytes long.
 Data: < &#149;&#205; &#197;           > 88 95 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C50FCDE960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C50FCE6A90, 16 bytes long.
 Data: <`&#149;&#205; &#197;           > 60 95 CD 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C50FCD9560, 320 bytes long.
 Data: < j&#206; &#197;   `&#233;&#205; &#197;   > 90 6A CE 0F C5 01 00 00 60 E9 CD 0F C5 01 00 00 
{280} normal block at 0x000001C50FCE6B80, 16 bytes long.
 Data: < n&#206; &#197;           > 80 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C50FCE5E10, 16 bytes long.
 Data: <Xn&#206; &#197;           > 58 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C50FCDF680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C50FCE6A40, 16 bytes long.
 Data: <0n&#206; &#197;           > 30 6E CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C50FCDF200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C50FCE6540, 16 bytes long.
 Data: <xm&#206; &#197;           > 78 6D CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C50FCE5D70, 16 bytes long.
 Data: <Pm&#206; &#197;           > 50 6D CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C50FCE6810, 16 bytes long.
 Data: <(m&#206; &#197;           > 28 6D CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C50FCE65E0, 16 bytes long.
 Data: < m&#206; &#197;           > 00 6D CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C50FCE6630, 16 bytes long.
 Data: <&#216;l&#206; &#197;           > D8 6C CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C50FCE5F50, 16 bytes long.
 Data: <&#176;l&#206; &#197;           > B0 6C CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C50FCE5F00, 16 bytes long.
 Data: <p[&#206; &#197;           > 70 5B CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C50FCE5B70, 40 bytes long.
 Data: < _&#206; &#197;   0N&#166; &#197;   > 00 5F CE 0F C5 01 00 00 30 4E A6 11 C5 01 00 00 
{266} normal block at 0x000001C50FCE5FF0, 16 bytes long.
 Data: < l&#206; &#197;           > 90 6C CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C50FCE5D20, 16 bytes long.
 Data: <hl&#206; &#197;           > 68 6C CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C50FCDF0E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C50FCE64F0, 16 bytes long.
 Data: <@l&#206; &#197;           > 40 6C CE 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C50FCE6C40, 992 bytes long.
 Data: <&#240;d&#206; &#197;   &#224;&#240;&#205; &#197;   > F0 64 CE 0F C5 01 00 00 E0 F0 CD 0F C5 01 00 00 
{98} normal block at 0x000001C50FCDF140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C50FCDB490, 16 bytes long.
 Data: <`&#216;&#204; &#197;           > 60 D8 CC 0F C5 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C50FCCD860, 40 bytes long.
 Data: < &#180;&#205; &#197;   @&#241;&#205; &#197;   > 90 B4 CD 0F C5 01 00 00 40 F1 CD 0F C5 01 00 00 
{75} normal block at 0x000001C50FCDB260, 16 bytes long.
 Data: < &#234;n&#179;&#246;           > 80 EA 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C50FCDA810, 16 bytes long.
 Data: <@&#233;n&#179;&#246;           > 40 E9 6E B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C50FCDA950, 16 bytes long.
 Data: <&#248;Wk&#179;&#246;           > F8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C50FCDB6C0, 16 bytes long.
 Data: <&#216;Wk&#179;&#246;           > D8 57 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C50FCDAD10, 16 bytes long.
 Data: <P k&#179;&#246;           > 50 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C50FCDB620, 16 bytes long.
 Data: <0 k&#179;&#246;           > 30 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C50FCDB1C0, 16 bytes long.
 Data: <&#224; k&#179;&#246;           > E0 02 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C50FCDB5D0, 16 bytes long.
 Data: <  k&#179;&#246;           > 10 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C50FCDAE50, 16 bytes long.
 Data: <p k&#179;&#246;           > 70 04 6B B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C50FCDB670, 16 bytes long.
 Data: < &#192;i&#179;&#246;           > 18 C0 69 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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